Materials Data on LuAgS2 by Materials Project

Abstract

LuAgS2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with four equivalent LuS6 octahedra, edges with four equivalent LuS6 octahedra, and edges with eight AgS6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are four shorter (2.69 Å) and two longer (2.71 Å) Lu–S bond lengths. In the second Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with four equivalent LuS6 octahedra, edges with four equivalent LuS6 octahedra, and edges with eight AgS6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Lu–S bond distances ranging from 2.69–2.71 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with two equivalent LuS6 octahedra, corners with four equivalent AgS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with eight LuS6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Ag–S bond distances ranging from 2.68–3.27 Å. In the second Ag1+ site, Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with two equivalent LuS6 octahedra, corners with four equivalent AgS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with eight LuS6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Ag–S bond distances ranging from 2.68–3.23 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Lu3+ and three Ag1+ atoms to form a mixture of distorted edge and corner-sharing SLu3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the second S2- site, S2- is bonded to three Lu3+ and three Ag1+ atoms to form a mixture of distorted edge and corner-sharing SLu3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the third S2- site, S2- is bonded to three Lu3+ and three Ag1+ atoms to form a mixture of distorted edge and corner-sharing SLu3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the fourth S2- site, S2- is bonded to three Lu3+ and three Ag1+ atoms to form a mixture of distorted edge and corner-sharing SLu3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 1–13°.